CID 104338

Coumarin 500

Structural Information

Molecular Formula

C₁₂H₁₀F₃NO₂

SMILES

CCNC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F

InChI

InChI=1S/C12H10F3NO2/c1-2-16-7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6,16H,2H2,1H3

InChIKey

GZTMNDOZYLMFQE-UHFFFAOYSA-N

Compound name

7-(ethylamino)-4-(trifluoromethyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 1992
Patents: 257.06638 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	258.07366	151.5
[M+Na]+	280.05560	162.0
[M-H]-	256.05910	153.6
[M+NH4]+	275.10020	168.5
[M+K]+	296.02954	159.1
[M+H-H2O]+	240.06364	142.8
[M+HCOO]-	302.06458	170.9
[M+CH3COO]-	316.08023	197.4
[M+Na-2H]-	278.04105	159.3
[M]+	257.06583	150.5
[M]-	257.06693	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe